[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate

C62H76N6O9 — CID 170414461

About [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate (PubChem CID 170414461) has the molecular formula C62H76N6O9 and a molecular weight of 1049.32 g/mol. Its IUPAC name is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 170414461
• Molecular Formula: C62H76N6O9
• Molecular Weight: 1049.32 g/mol
• Exact Mass: 1048.57
• IUPAC Name: [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(CCCCCCN(C)c5ccc([C@H]6C[C@]7(C)[C@H](OC(C)=O)CC[C@H]7[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)[C@H](C)C4)ccc3nc2-1
• InChI: InChI=1S/C62H76N6O9/c1-8-62(74)51-31-53-57-41(34-68(53)58(71)49(51)36-75-59(62)72)30-46-48(35-64(5)6)54(23-22-52(46)63-57)77-60(73)67-28-27-66(37(2)33-67)26-12-10-9-11-25-65(7)42-16-13-39(14-17-42)47-32-61(4)50(21-24-55(61)76-38(3)69)45-19-15-40-29-43(70)18-20-44(40)56(45)47/h13-14,16-17,22-23,29-31,37,45,47,50,55,74H,8-12,15,18-21,24-28,32-36H2,1-7H3/t37-,45+,47-,50+,55-,61+,62+/m1/s1
• InChIKey: NZQINFYIFIDCLP-CVOSVVMPSA-N
• XLogP: 9.17
• TPSA: 164.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.32
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate (CID 170414461) is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCN(CCCCCCN(C)c5ccc([C@H]6C[C@]7(C)[C@H](OC(C)=O)CC[C@H]7[C@@H]7CCC8=CC(=O)CCC8=C76)cc5)[C@H](C)C4)ccc3nc2-1.

What is the InChIKey of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate?

The InChIKey is NZQINFYIFIDCLP-CVOSVVMPSA-N. The full InChI is InChI=1S/C62H76N6O9/c1-8-62(74)51-31-53-57-41(34-68(53)58(71)49(51)36-75-59(62)72)30-46-48(35-64(5)6)54(23-22-52(46)63-57)77-60(73)67-28-27-66(37(2)33-67)26-12-10-9-11-25-65(7)42-16-13-39(14-17-42)47-32-61(4)50(21-24-55(61)76-38(3)69)45-19-15-40-29-43(70)18-20-44(40)56(45)47/h13-14,16-17,22-23,29-31,37,45,47,50,55,74H,8-12,15,18-21,24-28,32-36H2,1-7H3/t37-,45+,47-,50+,55-,61+,62+/m1/s1.

What are the key properties of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate?

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 1049.32 g/mol, XLogP of 9.17, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (3R)-4-[6-[4-[(8S,11R,13S,14S,17R)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170414461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).